(1S,10R,11S,12R,13R,14S,15S)-5,12,13-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase ID: 168193
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H]([C@@H]([C@@H]2O)O)OC(=O)C)C)O
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)O
• InChI: InChI=1S/C20H26O5/c1-10(21)25-19-18(24)17(23)16-15-5-3-11-9-12(22)4-6-13(11)14(15)7-8-20(16,19)2/h4,6,9,14-19,22-24H,3,5,7-8H2,1-2H3/t14-,15-,16-,17-,18-,19-,20+/m1/s1
• InChIKey: VHOMSUGRAWOOOF-BVMALAMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,12R,13R,14S,15S)-5,12,13-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC Traditional name: (1S,10R,11S,12R,13R,14S,15S)-5,12,13-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• Synonyms: (15α,16α,17β)-Estra-1,3,5(10)-triene-3,15,16,17-tetrol 17-Acetate; Estetrol 17-Acetate

Database IDs

• CAS Number: 690996-23-7
• PubChem SID: 162262325
• PubChem CID: 71316433

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1142614
• Log P: 2.1147733
• Molar Refractivity: 91.7022 cm^3
• Polarizability: 36.40151 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.325888
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1147668

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - E668460

Protected Estetrol.